(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
Formula:C18H18NO3ClS2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C18H18NO3ClS2 |
| Smiles | O=C(/C=C/c(cccc1)c1Cl)N(Cc1cccs1)C(CC1)CS1(=O)=O |
| InChI | InChI=1S/C18H18ClNO3S2/c19-17-6-2-1-4-14(17)7-8-18(21)20(12-16-5-3-10-24-16)15-9-11-25(22,23)13-15/h1-8,10,15H,9,11-13H2/t15-/m0/s1 |
| InChIK | KLGNRQMWUKHNGQ-HNNXBMFYSA-N |
| TotalMolweight | 395.93 |
| Molweight | 395.93 |
| MonoisotopicMass | 395.041661 |
| CLogP | 2.9485 |
| CLogS | -4.242 |
| H Acceptors | 4 |
| TotalSurfaceArea | 281.55 |
| Relative PSA | 0.23275 |
| PolarSurfaceArea | 91.07 |
| Druglikeness | 1.558 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 1 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide | 2 - (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
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